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Information card for entry 4114199
Preview
Coordinates | 4114199.cif |
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Original paper (by DOI) | HTML |
Formula | C113.5 H141 B2 Cl N12 O4 Zn2 |
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Calculated formula | C113 H140 B2 N12 O4 Zn2 |
Title of publication | Trends in Exchange Coupling for Trimethylenemethane-Type Bis(semiquinone) Biradicals and Correlation of Magnetic Exchange with Mixed Valency for Cross-Conjugated Systems |
Authors of publication | David A. Shultz; Rosario M. Fico; Scot H. Bodnar; R. Krishna Kumar; Kira E. Vostrikova; Jeff W. Kampf; Paul D. Boyle |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2003 |
Journal volume | 125 |
Pages of publication | 11761 - 11771 |
a | 18.2397 ± 0.0013 Å |
b | 18.3714 ± 0.0014 Å |
c | 18.363 ± 0.0013 Å |
α | 81.61 ± 0.004° |
β | 67.429 ± 0.003° |
γ | 70.397 ± 0.003° |
Cell volume | 5351.6 ± 0.7 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1488 |
Residual factor for significantly intense reflections | 0.0814 |
Weighted residual factors for significantly intense reflections | 0.2151 |
Weighted residual factors for all reflections included in the refinement | 0.244 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4114199.cif |
120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114199.cif |
67482 | 2012-09-26 | cif/ Adding structures of 4114199 via cif-deposit CGI script. |
4114199.cif |
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Users of the data should acknowledge the original authors of the
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